REMARK Name = BDB007112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.835 3.823 2.728 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.907 2.984 1.498 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.058 1.882 1.172 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.475 1.374 -0.060 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.845 0.266 -0.655 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.234 -0.326 0.011 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.682 0.176 1.234 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.549 2.146 -0.474 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.032 1.268 1.827 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.811 3.133 0.457 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.910 4.130 0.300 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.831 -0.434 1.961 0.00 0.00 +0.245 C ATOM 13 N LIG 1 2.784 -1.054 1.181 0.00 0.00 -0.305 N ATOM 14 H LIG 1 2.784 -0.877 0.186 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.912 -0.341 3.180 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.004 -1.598 1.757 0.00 0.00 +0.100 C ATOM 17 C LIG 1 3.738 -2.900 2.519 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.041 -1.778 0.660 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.141 -0.902 0.590 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.126 -0.998 -0.413 0.00 0.00 -0.044 A ATOM 21 C LIG 1 6.958 -2.018 -1.365 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.869 -2.892 -1.323 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.913 -2.770 -0.319 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 8.289 -0.021 -0.422 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.879 0.483 -1.717 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.671 -0.453 -0.849 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.254 1.972 -1.745 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.606 1.320 -1.588 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -4.747 0.071 -0.963 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -5.997 -0.547 -0.841 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -7.122 0.085 -1.366 0.00 0.00 +0.045 A ATOM 32 C LIG 1 -6.998 1.324 -1.999 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.750 1.937 -2.113 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 O LIG 1 -5.968 -1.758 -0.209 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.203 -2.362 0.145 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 -7.866 -3.158 -0.968 0.00 0.00 +0.343 C ATOM 37 O LIG 1 -7.463 -3.346 -2.104 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -9.044 -3.693 -0.575 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -9.351 -4.186 -1.367 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10